checkCIF/PLATON report (basic structural check)

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Datablock: 2007src1142
Bond precision: C-C = 0.0154 A Wavelength=0.71073
Cell: a=9.6107(3) b=13.1064(3) c=13.7556(4)
alpha=95.945(2) beta=108.667(1) gamma=103.670(2)
Temperature: 120 K
Calculated Reported
Volume 1564.51(8) 1564.51(8)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C17 H36 N10 O8 P6, 0.165(C2 H4 Cl4) ?
Sum formula C17.33 H36.66 Cl0.66 N10 O8 P6 C17.50 H36.50 CL0.50 N10 O8 P6
Mr 722.40 718.61
Dx,g cm-3 1.533 1.525
Z 2 2
Mu (mm-1) 0.458 0.445
F000 751.7 748.0
F000' 753.39
h,k,lmax 12,17,17 12,17,17
Nref 7185 7129
Tmin,Tmax 0.984,0.996 0.957,0.996
Tmin' 0.956
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.992 Theta(max)= 27.500
R(reflections)= 0.1088( 5654) wR2(reflections)= 0.2806( 7129)
S = 1.084 Npar= 409

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level A PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.61 Ratio
Alert level B PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.26 Ratio PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C4 PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ... 15 PLAT353_ALERT_3_B Long N-H Bond (0.87A) N10 - H10N ... 1.11 Ang.
Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 1.509 Test value = 1.275 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.109 RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.281 SHFSU01_ALERT_2_C The absolute value of parameter shift to su ratio > 0.05 Absolute value of the parameter shift to su ratio given 0.084 Additional refinement cycles may be required. PLAT080_ALERT_2_C Maximum Shift/Error ............................ 0.08 PLAT082_ALERT_2_C High R1 Value .................................. 0.11 PLAT084_ALERT_2_C High R2 Value .................................. 0.28 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.05 PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............ 1.51 e/A** PLAT214_ALERT_2_C Atom C18 (Anion/Solvent) ADP max/min Ratio 4.30 prola PLAT220_ALERT_2_C Large Non-Solvent N Ueq(max)/Ueq(min) ... 2.52 Ratio PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.72 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C13 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P5 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N5 PLAT352_ALERT_3_C Short N-H Bond (0.87A) N4 - H4N ... 0.71 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C13 - C14 ... 1.43 Ang. PLAT411_ALERT_2_C Short Inter H...H Contact H4A .. H12A .. 2.11 Ang. PLAT420_ALERT_2_C D-H Without Acceptor N5 - H5 ... ? PLAT430_ALERT_2_C Short Inter D...A Contact O5 .. O5 .. 2.87 Ang. PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C18
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C17.5 H36.5 Cl0.5 N10 O8 P6 Atom count from the _atom_site data: C17.33 H36.66 Cl0.66 N10 O8 P6 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: Large difference may be due to a symmetry error - see SYMMG tests From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C17.50 H36.50 Cl0.50 N10 O8 P6 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 35.00 34.66 0.34 H 73.00 73.32 -0.32 Cl 1.00 1.32 -0.32 N 20.00 20.00 0.00 O 16.00 16.00 0.00 P 12.00 12.00 0.00 PLAT302_ALERT_4_G Anion/Solvent Disorder ......................... 33.00 Perc. PLAT793_ALERT_4_G Check the Absolute Configuration of P2 ..... R PLAT793_ALERT_4_G Check the Absolute Configuration of P3 ..... S PLAT793_ALERT_4_G Check the Absolute Configuration of P5 ..... R PLAT793_ALERT_4_G Check the Absolute Configuration of P6 ..... S
1 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 27 ALERT level C = Check and explain 8 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 21 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Publication of your CIF in IUCr journals

A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E, you should make sure that full publication checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.

PLATON version of 29/04/2008; check.def file version of 22/04/2008
Datablock 2007src1142 - ellipsoid plot

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